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66472-86-4 molecular structure
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bis((3-aminophenyl)boronic acid); sulfuric acid

ChemBase ID: 32770
Molecular Formular: C12H18B2N2O8S
Molecular Mass: 371.96692
Monoisotopic Mass: 372.09699735
SMILES and InChIs

SMILES:
c1(cc(ccc1)N)B(O)O.c1(cc(ccc1)N)B(O)O.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.Nc1cccc(c1)B(O)O.Nc1cccc(c1)B(O)O
InChI:
InChI=1S/2C6H8BNO2.H2O4S/c2*8-6-3-1-2-5(4-6)7(9)10;1-5(2,3)4/h2*1-4,9-10H,8H2;(H2,1,2,3,4)
InChIKey:
UKTAURVTSWDIQR-UHFFFAOYSA-N

Cite this record

CBID:32770 http://www.chembase.cn/molecule-32770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis((3-aminophenyl)boronic acid); sulfuric acid
IUPAC Traditional name
bis(M-aminophenylboronic acid); sulfuric acid
Synonyms
3-Aminophenylboronic acid hemisulphate
4-Aminophenylboronic Acid Hemisulfate
m-AMINOPHENYLBORONIC ACID
3-Aminobenzeneboronic acid hemisulphate
(3-aminophenyl)-boronic acid sulfate (2:1)
(3-Aminophenyl)boric acid hemisulfate
(m-Aminophenyl)boronic acid hemisulfate
Bis[3-dihydroxyboranyl)benzenaminium] sulfate
3-Aminobenzeneboronic acid hemisulfate salt
3-Aminophenylboronic acid hemisulfate salt
(3-Aminophenyl)boronic acid sulfate (2:1)
3-Aminophenylboronic acid hemisulfate
3-Aminobenzeneboronic acid hemisulfate
间氨基苯硼酸 半硫酸盐
3-氨基苯硼酸 半硫酸盐
CAS Number
66472-86-4
EC Number
266-376-5
MDL Number
MFCD00013111
Beilstein Number
8094151
PubChem SID
24846261
160996077
24891184
PubChem CID
16211139

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.787966  H Acceptors
H Donor LogD (pH = 5.5) 0.85456467 
LogD (pH = 7.4) 0.8392484  Log P 0.8566 
Molar Refractivity 35.3039 cm3 Polarizability 14.672286 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
≥300 °C expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate expand Show data source
Storage Warning
Hygroscopic expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95% expand Show data source
≥97.0% (T) expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤8% water expand Show data source
Linear Formula
H2NC6H4B(OH)2 · 0.5H2SO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals
Sigma Aldrich - 09198 external link
Other Notes
Intermediate for the preparation of polymers or macromolecules containing a phenyl (dihydroxyboryl) function1; Use of dihydroxyboryl cellulose for the chromatography of catechols2
Sigma Aldrich - A71751 external link
Packaging
25 g in poly bottle
5 g in glass bottle
MP Biomedicals - 02154762 external link
Hemisulfate Salt

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Has been used in the preparation of polymers containing the benzeneboronate function for use in chromatography: J. Chromat., 176, 239 (1979).
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PATENTS

PATENTS

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INTERNET

INTERNET

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